_SECTION_PARAMETERS_ |
|
| H
|
| The kind for which the shell potential parameters are given
|
| This optional keyword expects a word. Default value: DEFAULT
|
CORE_CHARGE |
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| CORE_CHARGE {real}
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| Partial charge assigned to the core (electron charge units)
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| This optional keyword expects a real. Default value: 0.0000000000000000E+00
|
| variants: CORE |
SHELL_CHARGE |
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| SHELL_CHARGE {real}
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| Partial charge assigned to the shell (electron charge units)
|
| This optional keyword expects a real. Default value: 0.0000000000000000E+00
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| variants: SHELL |
MASS_FRACTION |
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| MASS_FRACTION {real}
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| Fraction of the mass of the atom to be assigned to the shell
|
| This optional keyword expects a real. Default value: 1.0000000000000001E-01
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| variants: MASS |
SPRING |
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| SPRING {real}
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| Force constant of the spring binding core and shell
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| This optional keyword expects a real. Default unit: [bohr^-2hartree], default value: -1.0000000000000000E+00
bohr^-2hartree |
MAX_DISTANCE |
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| MAX_DISTANCE 0.0
|
| Assign a maximum elongation of the spring, if negative no limit is imposed
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| This optional keyword expects a real. Default unit: [angstrom], default value: -5.2917720859000006E-01
angstrom |
SHELL_CUTOFF |
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| SHELL_CUTOFF -1.0
|
| Define a screening function to exclude some neighbors of the shell when electrostatic interaction are considered, if negative no screening is operated
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| This optional keyword expects a real. Default unit: [angstrom], default value: -5.2917720859000006E-01
angstrom |